1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile

C29H39N5O2 — CID 142642479

IUPAC1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile
SMILESC=CCN(CC)[C@H]1CCCN(CC(=O)N2CCC[C@H]2CCc2cc3ccc(C#N)cc3n2CC)C1=O
InChIInChI=1S/C29H39N5O2/c1-4-15-31(5-2)26-10-8-16-32(29(26)36)21-28(35)34-17-7-9-24(34)13-14-25-19-23-12-11-22(20-30)18-27(23)33(25)6-3/h4,11-12,18-19,24,26H,1,5-10,13-17,21H2,2-3H3/t24-,26-/m0/s1
InChIKeyUZCRRZVEGSGUFF-AHWVRZQESA-N
MW489.66 g/mol
LogP3.96
Rot. Bonds10

About 1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile

1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile (PubChem CID 142642479) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile
PubChem CID142642479
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile
SMILESC=CCN(CC)[C@H]1CCCN(CC(=O)N2CCC[C@H]2CCc2cc3ccc(C#N)cc3n2CC)C1=O
InChIInChI=1S/C29H39N5O2/c1-4-15-31(5-2)26-10-8-16-32(29(26)36)21-28(35)34-17-7-9-24(34)13-14-25-19-23-12-11-22(20-30)18-27(23)33(25)6-3/h4,11-12,18-19,24,26H,1,5-10,13-17,21H2,2-3H3/t24-,26-/m0/s1
InChIKeyUZCRRZVEGSGUFF-AHWVRZQESA-N
XLogP3.96
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
The IUPAC name of 1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile (CID 142642479) is 1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile.
What is the SMILES notation for 1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
The canonical SMILES for 1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile is C=CCN(CC)[C@H]1CCCN(CC(=O)N2CCC[C@H]2CCc2cc3ccc(C#N)cc3n2CC)C1=O.
What is the InChIKey of 1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
The InChIKey is UZCRRZVEGSGUFF-AHWVRZQESA-N. The full InChI is InChI=1S/C29H39N5O2/c1-4-15-31(5-2)26-10-8-16-32(29(26)36)21-28(35)34-17-7-9-24(34)13-14-25-19-23-12-11-22(20-30)18-27(23)33(25)6-3/h4,11-12,18-19,24,26H,1,5-10,13-17,21H2,2-3H3/t24-,26-/m0/s1.
What are the key properties of 1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile has a molecular weight of 489.66 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile is sourced from PubChem (CID 142642479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).